4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)butan-1-one hydrochloride

• ChemBase ID: 273604
• Molecular Formular: C12H17ClN2O2
• Molecular Mass: 256.72858
• Monoisotopic Mass: 256.09785547
• SMILES: N1(c2c(OCC1)cccc2)C(=O)CCCN.Cl
• Canonical SMILES: NCCCC(=O)N1CCOc2c1cccc2.Cl
• InChI: InChI=1S/C12H16N2O2.ClH/c13-7-3-6-12(15)14-8-9-16-11-5-2-1-4-10(11)14;/h1-2,4-5H,3,6-9,13H2;1H
• InChIKey: JBHOAYPNKIQLJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)butan-1-one hydrochloride
• IUPAC Traditional name: 4-amino-1-(2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one hydrochloride
• Synonyms: 4-amino-1-(3,4-dihydro-2H-1,4-benzoxazin-4-yl)butan-1-one hydrochloride

Database IDs

• MDL Number: MFCD18785521
• PubChem SID: 164329514
• PubChem CID: 53522177

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.6708858
• LogD (pH = 7.4): -2.1107686
• Log P: 0.34737015
• Molar Refractivity: 61.3452 cm^3
• Polarizability: 24.0471 Å^3
• Polar Surface Area: 55.56 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 1.044

Product Information

• Purity: 95%